4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one

C18H21F2N3O — CID 154721222

IUPAC4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(C(F)F)n(CC3CCCCC3)c2=O)cc1
InChIInChI=1S/C18H21F2N3O/c1-12-7-9-14(10-8-12)15-18(24)23(17(16(19)20)22-21-15)11-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11H2,1H3
InChIKeyDLTBJVHEGGSVFL-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.13
Rot. Bonds4

About 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one

4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one (PubChem CID 154721222) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one
PubChem CID154721222
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(C(F)F)n(CC3CCCCC3)c2=O)cc1
InChIInChI=1S/C18H21F2N3O/c1-12-7-9-14(10-8-12)15-18(24)23(17(16(19)20)22-21-15)11-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11H2,1H3
InChIKeyDLTBJVHEGGSVFL-UHFFFAOYSA-N
XLogP4.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one (CID 154721222) is 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one is Cc1ccc(-c2nnc(C(F)F)n(CC3CCCCC3)c2=O)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The InChIKey is DLTBJVHEGGSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-12-7-9-14(10-8-12)15-18(24)23(17(16(19)20)22-21-15)11-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11H2,1H3.
What are the key properties of 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one?
4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one has a molecular weight of 333.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(difluoromethyl)-6-(4-methylphenyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).